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Full-Text Articles in Engineering
Rational Design Of Mixed Ionic And Electronic Conducting Perovskite Oxides For Solid Oxide Fuel Cell Anode Materials: A Case Study For Doped Srtio3, Suwit Suthirakun, Guoliang Xiao, Salai Ammal, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Rational Design Of Mixed Ionic And Electronic Conducting Perovskite Oxides For Solid Oxide Fuel Cell Anode Materials: A Case Study For Doped Srtio3, Suwit Suthirakun, Guoliang Xiao, Salai Ammal, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Salai C. Ammal
No abstract provided.
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Mechanism Of Sulfur Poisoning Of Sr2Fe1.5Mo0.5O6-Δ Perovskite Anode Under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel Terejanu, Andreas Heyden
Mechanism Of Sulfur Poisoning Of Sr2Fe1.5Mo0.5O6-Δ Perovskite Anode Under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel Terejanu, Andreas Heyden
Salai C. Ammal
No abstract provided.
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
Salai C. Ammal
No abstract provided.
Dynamics-Driven Reaction Pathway In An Intramolecular Rearrangement, Salai Ammal, H. Yamataka, M. Aida, M. Dupuis
Dynamics-Driven Reaction Pathway In An Intramolecular Rearrangement, Salai Ammal, H. Yamataka, M. Aida, M. Dupuis
Salai C. Ammal
No abstract provided.
Integrated Computational Chemistry System For Catalysts Design, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Integrated Computational Chemistry System For Catalysts Design, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Salai C. Ammal
The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of …
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Salai C. Ammal
No abstract provided.
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Salai C. Ammal
Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Recently, we introduced the concept of combinatorial approach to computational chemistry for material design and proposed a new method called `a combinatorial computational chemistry'. In this approach, the effects of large number of dopants, substrates, and buffer layers on the structures, electronic states, and properties of metal oxide electronics material is estimated systematically using computer simulations techniques, in order to predict the best dopant, substrate, and buffer layer for each metal oxide electronics materials.
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …